CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198570_p7 (2541497)

Formula C₂₅H₂₈FN₆O

MW 447.54

InChIKey BDUMIRSFNLPBJK-QEDMRYAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.4266

PSA 70.51

MR 136.79

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.87086

PM7_Total_Energy_ev -5317.18617

PM7_Electronic_Energy_ev -45698.80717

PM7_Dipole_Debye 40.71265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 470.03

PM7_COSMO_Volue_cubic_ang 536.06

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 5.236

PM7_Global_Hardness_ev 2.618

PM7_Global_Softness_ev 0.3819709702062643

PM7_Chemical_Potential_ev -6.747

PM7_Electronigativity_ev 6.747

PM7_Back_Donation_Energy_ev -0.6545

PM7_Electrophilicity_ev 8.694042971734149

OPENEYE_Name 5-(2-fluoro-6-methoxy-phenyl)-~{N}-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1~{H}-pyrazolo[3,4-c]pyridin-3-amine

SMILES c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3NCc4ccc(cc4)N5CC[NH+](CC5)C)OC

Canonical_SMILES COc1cccc(c1c1ncc2c(c1)c(NCc1ccc(cc1)N1CC[NH+](CC1)C)n[nH]2)F

InChI 1/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/p+1/fC25H28FN6O/h28-29,31H/q+1

InChI_3D 1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/p+1

AuxInfo 1/1/N:23,24,1,7,6,2,3,4,5,21,22,19,20,8,25,9,12,14,10,16,17,13,15,11,18,33,26,31,28,27,30,29,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;s2d3;d9s10;s4d5;s6d11;d7s11;s8s11;s10;;;s19;s20;;;s12;s9d17;d18;s13s27;s14s19s20;s21s22s23;s18s25;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s31;s30;/rC:-2.6024,1.5027,0;5.6261,.9327,0;5.2655,2.6298,0;6.6094,1.1416,0;6.2487,2.8387,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;4.9592,1.6778,0;1.736,-1.0071,0;6.9256,2.0957,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;8.5708,1.5586,0;8.2102,3.2555,0;9.554,1.7675,0;9.1934,3.4644,0;11.4136,1.8969,0;-.0035,3.0039,0;3.981,1.4699,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.9038,2.3036,0;9.8701,2.7215,0;3.0029,1.262,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;5.4709,.4574,0;4.9304,3.0009,0;6.9428,.7691,0;6.4018,3.3147,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;8.1463,1.2944,0;8.7577,1.0948,0;8.1923,3.7552,0;7.715,3.3242,0;9.5705,1.2678,0;10.0488,1.696,0;9.6164,3.731,0;9.0052,3.9277,0;11.178,1.4559,0;11.6492,2.3379,0;11.8546,1.6613,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;3.8771,1.959,0;4.0849,.9808,0;2.8483,-1.7939,0;2.6683,1.6336,0;10.1772,3.1161,0;

Duplicates CHEMBL5198570_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.sdf

Formula	C₂₅H₂₈FN₆O
MW	447.54
InChIKey	BDUMIRSFNLPBJK-QEDMRYAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.4266
PSA	70.51
MR	136.79
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.87086
PM7_Total_Energy_ev	-5317.18617
PM7_Electronic_Energy_ev	-45698.80717
PM7_Dipole_Debye	40.71265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	470.03
PM7_COSMO_Volue_cubic_ang	536.06
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	5.236
PM7_Global_Hardness_ev	2.618
PM7_Global_Softness_ev	0.3819709702062643
PM7_Chemical_Potential_ev	-6.747
PM7_Electronigativity_ev	6.747
PM7_Back_Donation_Energy_ev	-0.6545
PM7_Electrophilicity_ev	8.694042971734149
OPENEYE_Name	5-(2-fluoro-6-methoxy-phenyl)-~{N}-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1~{H}-pyrazolo[3,4-c]pyridin-3-amine
SMILES	c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3NCc4ccc(cc4)N5CC[NH+](CC5)C)OC
Canonical_SMILES	COc1cccc(c1c1ncc2c(c1)c(NCc1ccc(cc1)N1CC[NH+](CC1)C)n[nH]2)F
InChI	1/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/p+1/fC25H28FN6O/h28-29,31H/q+1
InChI_3D	1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/p+1
AuxInfo	1/1/N:23,24,1,7,6,2,3,4,5,21,22,19,20,8,25,9,12,14,10,16,17,13,15,11,18,33,26,31,28,27,30,29,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;s2d3;d9s10;s4d5;s6d11;d7s11;s8s11;s10;;;s19;s20;;;s12;s9d17;d18;s13s27;s14s19s20;s21s22s23;s18s25;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s31;s30;/rC:-2.6024,1.5027,0;5.6261,.9327,0;5.2655,2.6298,0;6.6094,1.1416,0;6.2487,2.8387,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;4.9592,1.6778,0;1.736,-1.0071,0;6.9256,2.0957,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;8.5708,1.5586,0;8.2102,3.2555,0;9.554,1.7675,0;9.1934,3.4644,0;11.4136,1.8969,0;-.0035,3.0039,0;3.981,1.4699,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.9038,2.3036,0;9.8701,2.7215,0;3.0029,1.262,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;5.4709,.4574,0;4.9304,3.0009,0;6.9428,.7691,0;6.4018,3.3147,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;8.1463,1.2944,0;8.7577,1.0948,0;8.1923,3.7552,0;7.715,3.3242,0;9.5705,1.2678,0;10.0488,1.696,0;9.6164,3.731,0;9.0052,3.9277,0;11.178,1.4559,0;11.6492,2.3379,0;11.8546,1.6613,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;3.8771,1.959,0;4.0849,.9808,0;2.8483,-1.7939,0;2.6683,1.6336,0;10.1772,3.1161,0;
Duplicates	CHEMBL5198570_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p7.sdf